N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 590616
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1c(nn2c1nccc2)C(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCCNc1ccncc1C
• InChI: InChI=1S/C14H15N7O/c1-10-9-15-5-3-11(10)16-6-7-17-13(22)12-19-14-18-4-2-8-21(14)20-12/h2-5,8-9H,6-7H2,1H3,(H,15,16)(H,17,22)
• InChIKey: FTLCMVVJPRXVRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{2-[(3-methylpyridin-4-yl)amino]ethyl}[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.7671995
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.293329
• LogD (pH = 7.4): -0.23732868
• Log P: 0.71905863
• 摩尔折射率: 94.408 cm^3
• 极化性: 29.694618 Å^3
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.97
• 极化表面积: 97.1 Å^2
• 可自由旋转的化学键: 5